Gaussian 09 GINC-KIMIK2132 CBGUSER 000041692 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.1177 0 1 AuxInfo=1/0/N:10,11,4,7,3,5,2,9,6,8,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3/rA:29CCCCC3C3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;;s6s8;s8;s8;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3654.inp" -scrdir="/scratch/" chk=000041692.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000041692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 8 9 10 10 10 11 11 11 2 5 6 12 3 13 14 4 15 16 7 17 18 7 19 9 20 21 9 10 11 22 23 24 25 26 27 28 29 1.5417 1.5074 1.5019 1.0988 1.5287 1.0971 1.0985 1.5303 1.097 1.0962 1.4992 1.0958 1.0966 1.3408 1.0872 1.3414 1.088 1.0862 1.5078 1.5284 1.5283 1.0975 1.0878 1.0957 1.0954 1.096 1.096 1.0954 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 5 5 6 1 1 1 3 3 13 2 2 2 4 4 15 3 3 3 7 7 17 1 1 7 1 1 9 4 4 5 9 9 9 10 10 11 6 6 8 8 8 8 24 24 25 8 8 8 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 12 6 12 12 3 13 14 13 14 14 4 15 16 15 16 16 7 17 18 17 18 18 7 19 19 9 20 20 5 21 21 10 11 22 11 22 22 8 23 23 24 25 26 25 26 26 27 28 29 28 29 29 111.7095 111.6137 106.5925 110.6215 107.0557 109.0274 111.937 110.6913 109.1509 109.7624 108.702 106.4221 111.2701 109.8793 109.9321 109.6337 109.4786 106.5314 113.3262 109.0231 109.6053 109.4713 108.2444 106.9747 123.5833 117.608 118.8055 123.8293 117.3725 118.7982 123.4009 117.4597 119.1393 110.206 110.2014 109.9213 110.5817 107.9351 107.9372 123.7295 119.294 116.9765 110.9618 110.6737 111.5985 107.7068 107.8908 107.8528 111.5912 110.6755 110.9669 107.8575 107.8839 107.7094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 5 5 5 6 6 6 12 12 12 2 2 6 6 12 12 2 2 5 5 12 12 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 17 17 18 18 1 1 19 19 1 1 20 20 10 10 11 11 22 22 9 9 9 11 11 11 22 22 22 9 9 9 10 10 10 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 13 14 3 13 14 3 13 14 7 19 7 19 7 19 9 20 9 20 9 20 4 15 16 4 15 16 4 15 16 7 17 18 7 17 18 7 17 18 5 21 5 21 5 21 4 21 4 21 8 23 8 23 6 23 6 23 6 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -43.8347 -166.6383 76.5491 80.6021 -42.2016 -159.0141 -160.4529 76.7435 -40.069 14.6596 -164.6782 -110.3303 70.3319 130.9966 -48.3412 117.4206 -62.6322 -117.5352 62.412 -0.0665 179.8807 58.1458 -63.4667 179.5987 -178.5248 59.8626 -57.072 -62.4991 175.8883 58.9537 -41.3118 -163.4963 79.7198 80.4437 -41.7408 -158.5247 -163.0289 74.7866 -41.9972 12.3207 -167.7494 134.2554 -45.8147 -109.4749 70.455 1.3181 -178.6107 -179.3516 0.7196 179.9996 -0.0384 0.0531 -179.9849 118.8414 -61.1215 -118.8435 61.1937 -0.0012 -179.964 -59.1076 -178.6243 61.2561 178.8018 59.285 -60.8345 60.9416 -58.5751 -178.6947 -61.253 178.6249 59.1004 60.8403 -59.2817 -178.8062 178.6992 58.5772 -60.9473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 170 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 4936 LenP2D= 16879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.03D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00384 0.00392 0.00526 0.00634 0.00667 0.01250 0.01320 0.01578 0.01616 0.01779 0.02822 0.03074 0.03191 0.04102 0.04316 0.04651 0.04852 0.04868 0.05041 0.05500 0.05526 0.05598 0.05601 0.05652 0.05743 0.05942 0.06536 0.07593 0.08120 0.08151 0.09354 0.10139 0.12093 0.14961 0.15627 0.15926 0.15999 0.16000 0.16000 0.16000 0.16000 0.16011 0.16032 0.16126 0.16617 0.17689 0.17990 0.19300 0.21646 0.22041 0.22224 0.27324 0.28615 0.28744 0.29581 0.30192 0.31029 0.31582 0.32023 0.32231 0.33838 0.33894 0.33954 0.34016 0.34075 0.34104 0.34113 0.34130 0.34146 0.34161 0.34180 0.34197 0.34242 0.34715 0.35041 0.35150 0.35259 0.37268 0.55395 0.59314 RFO step: Lambda=-6.02507564D-08. 1 2 3 0.00289933 0.00000383 0.00000000 0.00000213 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.94592 2.88697 2.88211 2.09820 2.92269 2.09048 2.09563 2.92365 2.09344 2.09122 2.87057 2.09474 2.10040 2.57033 2.07660 2.56695 2.08144 2.07802 2.87069 2.93337 2.93408 2.09604 2.08621 2.08765 2.09073 2.09210 2.09222 2.09079 2.08759 1.92952 1.96284 1.89073 1.92270 1.88584 1.86936 1.95299 1.91180 1.89575 1.93189 1.89751 1.87168 1.93301 1.91133 1.92509 1.90710 1.92237 1.86356 1.95114 1.92496 1.91814 1.91421 1.90725 1.84511 2.16539 2.02746 2.09023 2.18175 2.02251 2.07879 2.15693 2.04471 2.08154 1.93287 1.93158 1.88874 1.92910 1.89065 1.88943 2.19039 2.07755 2.01524 1.93964 1.93463 1.93102 1.89180 1.88344 1.88135 1.93127 1.93515 1.93907 1.88090 1.88345 1.89204 -0.77045 -2.91964 1.32443 1.38674 -0.76245 -2.80157 -2.83375 1.30024 -0.73888 0.24087 -2.91681 -1.93932 1.18619 2.30716 -0.85052 2.12434 -1.03498 -1.99785 1.12601 0.04910 -3.11022 1.07071 -1.03373 -3.07975 -3.07470 1.10405 -0.94197 -1.02314 -3.12758 1.10959 -0.78088 -2.91553 1.34014 1.32607 -0.80858 -2.83609 -2.91520 1.23334 -0.79418 0.25950 -2.88353 2.40029 -0.74275 -1.86779 1.27236 0.01541 -3.12471 -3.10955 0.03351 3.13560 -0.00415 0.01227 -3.12749 2.07333 -1.07004 -2.06420 1.07561 0.00344 -3.13993 -1.03011 -3.13510 1.06194 3.10599 1.00100 -1.08515 1.03862 -1.06638 3.13066 -1.05880 3.13830 1.03304 1.08904 -0.99705 -3.10230 -3.12603 1.07107 -1.03418 -0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 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0.00087 0.00110 0.00127 0.00056 0.00079 0.00096 0.00077 0.00100 0.00117 -0.00059 -0.00076 -0.00033 -0.00049 -0.00054 -0.00070 0.00194 0.00184 0.00190 0.00181 0.00194 0.00184 -0.00060 -0.00095 -0.00085 -0.00075 -0.00109 -0.00099 -0.00116 -0.00151 -0.00140 -0.00011 -0.00023 -0.00026 0.00013 0.00002 -0.00001 0.00021 0.00009 0.00006 0.00047 0.00057 0.00050 0.00060 0.00067 0.00077 -0.00010 -0.00020 0.00007 -0.00003 -0.00032 -0.00016 -0.00022 -0.00006 0.00046 0.00031 0.00045 0.00029 0.00041 0.00025 0.00046 0.00065 0.00054 0.00055 0.00074 0.00063 0.00060 0.00079 0.00068 -0.00065 -0.00078 -0.00058 -0.00066 -0.00080 -0.00060 -0.00070 -0.00084 -0.00064 -0.00004 0.00001 0.00009 -0.00008 -0.00001 0.00001 -0.00004 -0.00002 -0.00008 -0.00002 -0.00008 0.00006 -0.00006 -0.00004 -0.00003 -0.00004 0.00000 -0.00001 0.00003 -0.00005 0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00008 -0.00004 0.00010 0.00002 -0.00001 0.00003 -0.00008 -0.00004 0.00003 0.00003 0.00004 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0.00057 0.00050 0.00053 0.00060 0.00054 0.00057 0.00000 0.00054 -0.00005 0.00048 0.00007 0.00060 -0.00006 -0.00060 0.00051 -0.00003 -0.00064 -0.00051 -0.00042 -0.00029 0.00104 0.00092 0.00114 0.00101 0.00103 0.00091 0.00062 0.00076 0.00071 0.00057 0.00072 0.00067 0.00063 0.00077 0.00072 -0.00118 -0.00127 -0.00112 -0.00104 -0.00113 -0.00098 -0.00109 -0.00118 -0.00103 2.94578 2.88695 2.88202 2.09819 2.92265 2.09058 2.09563 2.92371 2.09345 2.09127 2.87055 2.09474 2.10039 2.57036 2.07661 2.56697 2.08148 2.07801 2.87073 2.93321 2.93402 2.09605 2.08618 2.08770 2.09078 2.09211 2.09223 2.09085 2.08764 1.92967 1.96261 1.89076 1.92245 1.88583 1.86968 1.95314 1.91166 1.89609 1.93168 1.89759 1.87147 1.93321 1.91141 1.92481 1.90720 1.92222 1.86362 1.95122 1.92483 1.91807 1.91430 1.90722 1.84518 2.16545 2.02738 2.09024 2.18203 2.02233 2.07869 2.15687 2.04476 2.08156 1.93299 1.93152 1.88872 1.92915 1.89062 1.88938 2.19025 2.07761 2.01532 1.93969 1.93471 1.93116 1.89162 1.88342 1.88127 1.93141 1.93527 1.93907 1.88084 1.88343 1.89185 -0.76993 -2.91885 1.32535 1.38688 -0.76204 -2.80102 -2.83334 1.30093 -0.73805 0.24067 -2.91757 -1.93916 1.18580 2.30708 -0.85115 2.12788 -1.03165 -1.99447 1.12918 0.05252 -3.10701 1.07012 -1.03462 -3.08058 -3.07552 1.10293 -0.94304 -1.02429 -3.12903 1.10820 -0.78060 -2.91531 1.34038 1.32664 -0.80807 -2.83556 -2.91460 1.23387 -0.79361 0.25950 -2.88299 2.40023 -0.74226 -1.86773 1.27296 0.01535 -3.12532 -3.10903 0.03348 3.13496 -0.00466 0.01184 -3.12778 2.07438 -1.06912 -2.06306 1.07663 0.00448 -3.13902 -1.02949 -3.13435 1.06264 3.10657 1.00171 -1.08448 1.03925 -1.06560 3.13139 -1.05998 3.13703 1.03193 1.08800 -0.99818 -3.10328 -3.12712 1.06989 -1.03521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.009579 0.002899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.257277e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 8 9 10 10 10 11 11 11 2 5 6 12 3 13 14 4 15 16 7 17 18 7 19 9 20 21 9 10 11 22 23 24 25 26 27 28 29 1.5589 1.5277 1.5251 1.1103 1.5466 1.1062 1.109 1.5471 1.1078 1.1066 1.519 1.1085 1.1115 1.3602 1.0989 1.3584 1.1015 1.0996 1.5191 1.5523 1.5526 1.1092 1.104 1.1047 1.1064 1.1071 1.1072 1.1064 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 5 5 6 1 1 1 3 3 13 2 2 2 4 4 15 3 3 3 7 7 17 1 1 7 1 1 9 4 4 5 9 9 9 10 10 11 6 6 8 8 8 8 24 24 25 8 8 8 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 12 6 12 12 3 13 14 13 14 14 4 15 16 15 16 16 7 17 18 17 18 18 7 19 19 9 20 20 5 21 21 10 11 22 11 22 22 8 23 23 24 25 26 25 26 26 27 28 29 28 29 29 110.5535 112.4626 108.331 110.1625 108.0505 107.1064 111.8982 109.5382 108.6187 110.6891 108.7194 107.2393 110.7535 109.5114 110.2996 109.2689 110.1435 106.7744 111.7923 110.2918 109.9013 109.6764 109.2776 105.7168 124.0675 116.1647 119.7614 125.0051 115.8814 119.1059 123.5833 117.1531 119.2635 110.7454 110.6711 108.2167 110.5293 108.3265 108.2562 125.5003 119.0351 115.4645 111.1331 110.8461 110.6392 108.3924 107.9133 107.7932 110.6535 110.8757 111.1004 107.7677 107.9138 108.4057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 5 5 5 6 6 6 12 12 12 2 2 6 6 12 12 2 2 5 5 12 12 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 17 17 18 18 1 1 19 19 1 1 20 20 10 10 11 11 22 22 9 9 9 11 11 11 22 22 22 9 9 9 10 10 10 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 13 14 3 13 14 3 13 14 7 19 7 19 7 19 9 20 9 20 9 20 4 15 16 4 15 16 4 15 16 7 17 18 7 17 18 7 17 18 5 21 5 21 5 21 4 21 4 21 8 23 8 23 6 23 6 23 6 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 -44.1433 -167.2829 75.884 79.4546 -43.6849 -160.518 -162.362 74.4985 -42.3346 13.8009 -167.1209 -111.1148 67.9634 132.1907 -48.7311 121.716 -59.2997 -114.4686 64.5157 2.8133 -178.2024 61.3469 -59.2285 -176.4566 -176.1673 63.2573 -53.9708 -58.6214 -179.1969 63.575 -44.741 -167.0475 76.7845 75.9785 -46.328 -162.496 -167.0286 70.6649 -45.5031 14.8682 -165.2142 137.5262 -42.5562 -107.0166 72.901 0.8831 -179.0328 -178.1638 1.9202 179.6569 -0.2378 0.7028 -179.1919 118.7932 -61.3088 -118.27 61.628 0.1973 -179.9046 -59.0208 -179.6283 60.8444 177.9604 57.3528 -62.1744 59.5086 -61.099 179.3738 -60.6648 179.8114 59.1891 62.3973 -57.1266 -177.7489 -179.1081 61.368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:10,11,4,7,3,5,2,9,6,8,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3/rA:29CCCCC3C3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;;s6s8;s8;s8;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.541685 0.000000 2.544495 1.528658 0.000000 3.000052 2.525018 1.530268 0.000000 1.507424 2.523569 2.870181 2.501660 0.000000 1.501859 2.517560 3.228164 3.921481 2.474388 0.000000 2.511188 2.855237 2.531007 1.499163 1.340798 3.468707 0.000000 3.917480 4.843281 5.559680 6.370886 4.801844 2.513752 5.866909 0.000000 2.509601 3.563677 4.491689 5.235958 3.523012 1.341407 4.679505 1.507791 0.000000 4.816001 5.442496 6.278600 7.324739 5.959161 3.546391 7.014293 1.528363 2.490226 0.000000 4.815880 6.001100 6.732359 7.314023 5.405859 3.546291 6.546844 1.528303 2.490107 2.512742 0.000000 1.098753 2.133423 3.438267 3.842663 2.109778 2.130450 3.240735 4.115300 2.607960 4.871301 4.870538 0.000000 2.185352 1.097130 2.162091 3.474079 3.463626 2.653825 3.905812 4.573149 3.443170 4.880135 5.887350 2.588063 0.000000 2.166711 1.098495 2.149502 2.771290 2.900347 3.429323 3.116901 5.725719 4.348325 6.260175 6.807680 2.328746 1.758360 0.000000 2.816002 2.163465 1.096978 2.161750 3.180495 2.962872 2.950048 5.042788 4.219826 5.792336 6.249909 3.843828 2.495116 3.060745 0.000000 3.492307 2.163524 1.096157 2.159158 3.904460 4.170395 3.446964 6.381395 5.360538 6.926051 7.647215 4.260246 2.477737 2.474205 1.757618 0.000000 3.881036 3.449032 2.153072 1.095823 3.272256 4.544885 2.131557 6.856238 5.884539 7.859288 7.781285 4.814721 4.281487 3.809610 2.373421 2.579767 0.000000 3.608140 2.930419 2.161137 1.096642 3.126421 4.754791 2.116488 7.252325 6.016547 8.133513 8.198629 4.240109 3.878701 2.755841 3.042983 2.381793 1.762141 0.000000 2.230050 3.507912 3.952128 3.477628 1.087151 2.906001 2.093881 4.860576 3.654637 6.129207 5.153755 2.476168 4.372263 3.812041 4.180888 4.991514 4.146490 4.039167 0.000000 2.223056 2.884342 3.073968 3.779218 2.842107 1.088026 3.509821 2.719428 2.095069 3.802805 3.802155 3.096908 3.012309 3.928456 2.463463 3.999893 4.157323 4.756084 3.362030 0.000000 3.488328 3.932654 3.513072 2.220163 2.096642 4.360993 1.086205 6.630797 5.506205 7.877216 7.140176 4.112215 4.990739 4.099716 3.869840 4.346243 2.490583 2.614081 2.393572 4.349587 0.000000 4.129360 4.921591 5.340485 6.148658 4.879642 2.627934 5.760946 1.097534 2.146096 2.138590 2.138566 4.588274 4.681163 5.917754 4.638762 6.143773 6.471291 7.116889 5.038502 2.369556 6.496366 0.000000 2.726193 3.815044 4.999534 5.690004 3.780310 2.100110 5.046304 2.223654 1.087756 2.837318 2.837732 2.359562 3.694397 4.368798 4.934632 5.829905 6.470682 6.330092 3.784855 3.060609 5.855002 3.105890 0.000000 4.666886 4.983245 5.768532 6.973049 5.943382 3.498523 6.883910 2.175938 2.742555 1.095724 3.472919 4.806967 4.260070 5.807626 5.283897 6.279443 7.500644 7.742035 6.301251 3.675778 7.827989 2.489873 3.161351 0.000000 5.810401 6.430851 7.147778 8.192905 6.875017 4.455834 7.891592 2.172098 3.447573 1.095431 2.759276 5.926276 5.855976 7.293516 6.553733 7.778063 8.639274 9.053112 7.007349 4.539426 8.716033 2.470049 3.853433 1.769380 0.000000 5.055948 5.734616 6.774544 7.793408 6.247454 3.987851 7.403238 2.184082 2.769284 1.095971 2.785795 4.867654 5.166183 6.408514 6.438592 7.416107 8.439550 8.514301 6.335654 4.486701 8.266469 3.067271 2.678048 1.771890 1.771225 0.000000 5.055672 6.286888 7.212902 7.782812 5.700545 3.987623 6.944091 2.183963 2.769024 2.785731 1.096003 4.866689 6.160730 6.964178 6.868652 8.118800 8.364003 8.578795 5.357708 4.486024 7.538816 3.067215 2.678327 3.797634 3.130555 2.610411 0.000000 5.810261 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1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.17425 0.81406 0.72817 0.60580 0.88824 0.86749 0.90715 0.05876 0.01674 0.11807 1.17427 0.81420 0.72408 0.63088 0.89796 0.88439 0.88912 0.14641 0.15923 0.13177 1.17425 0.81426 0.72383 0.61182 0.89151 0.89229 0.89406 0.15238 0.15623 0.14272 1.17423 0.81424 0.72749 0.61872 0.90368 0.87096 0.92099 0.16114 0.04516 0.19975 1.17442 0.81407 0.75125 0.50217 0.89195 0.91000 0.79932 0.05412 0.12239 0.21327 1.17444 0.81397 0.75758 0.46551 0.92097 0.76161 0.91539 0.01599 0.25150 0.15192 1.17442 0.81417 0.75237 0.49772 0.89837 0.90801 0.79477 0.08625 0.06582 0.20998 1.17429 0.81414 0.72980 0.54572 0.87517 0.85969 0.90522 0.06291 0.02873 0.14263 1.17445 0.81402 0.75675 0.46990 0.92456 0.75822 0.91099 0.01659 0.24687 0.14317 1.17424 0.81430 0.72808 0.67580 0.90598 0.89280 0.91825 0.20307 0.17382 0.21504 1.17424 0.81430 0.72807 0.67619 0.90701 0.88876 0.92137 0.20449 0.16327 0.22296 0.51951 0.27347 0.51784 0.26588 0.51866 0.27115 0.52003 0.26007 0.51971 0.26909 0.51758 0.26749 0.51608 0.26976 0.52137 0.25540 0.52185 0.21578 0.52180 0.27174 0.52177 0.26686 0.52242 0.23156 0.51483 0.25853 0.51560 0.27051 0.51474 0.27784 0.51473 0.27811 0.51561 0.27066 0.51469 0.25695 0.0909 0.3552 0.1128 0.3836 -66.3666 -69.9181 -67.7295 0.7776 0.8702 0.4145 1.6381 -1.9133 0.2752 0.7776 0.8702 0.4145 24.2853 -7.9805 -2.9899 12.4151 -0.4621 5.4536 1.5932 -0.6089 -0.8541 -2.7909 -2983.1758 -518.3842 -230.8309 -9.7094 -4.1933 -18.9508 1.8464 2.5399 1.0445 -599.9722 -531.9536 -134.2533 -6.9107 -0.7791 0.7495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:10,11,4,7,3,5,2,9,6,8,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3/rA:29CCCCC3C3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;;s6s8;s8;s8;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.558913 0.000000 2.573069 1.546620 0.000000 3.056260 2.545865 1.547130 0.000000 1.527719 2.537005 2.880887 2.538364 0.000000 1.525145 2.563809 3.270404 4.003265 2.503241 0.000000 2.551855 2.872992 2.538909 1.519042 1.360161 3.522434 0.000000 3.985707 4.959246 5.662408 6.497524 4.854331 2.559187 5.945890 0.000000 2.558928 3.661797 4.572526 5.335765 3.553973 1.358371 4.736486 1.519104 0.000000 4.904843 5.600283 6.439587 7.499532 6.038777 3.611559 7.131649 1.552272 2.527401 0.000000 4.897214 6.125500 6.825320 7.422064 5.450980 3.607187 6.605466 1.552647 2.526579 2.551600 0.000000 1.110318 2.179854 3.496836 3.920696 2.148934 2.134266 3.304223 4.150950 2.632015 4.913847 4.932821 0.000000 2.192587 1.106232 2.196522 3.511464 3.481371 2.693763 3.935287 4.701563 3.549702 5.054020 6.032013 2.607688 0.000000 2.182632 1.108960 2.173181 2.760426 2.901136 3.480262 3.111824 5.850941 4.456685 6.430090 6.942173 2.386444 1.783446 0.000000 2.806638 2.182602 1.107801 2.179914 3.137857 2.961250 2.915827 5.108529 4.255109 5.935001 6.290566 3.859731 2.552081 3.090469 0.000000 3.532145 2.191851 1.106626 2.190303 3.940711 4.204255 3.483636 6.473516 5.440979 7.079814 7.737204 4.339924 2.504677 2.537307 1.777486 0.000000 3.972298 3.500271 2.193600 1.108491 3.333513 4.674132 2.161057 7.033971 6.026637 8.091071 7.929749 4.919793 4.356730 3.818280 2.439223 2.606420 0.000000 3.652556 2.934474 2.190827 1.111483 3.168832 4.828896 2.158173 7.374612 6.111967 8.298922 8.308376 4.307670 3.892939 2.716956 3.085349 2.443338 1.769644 0.000000 2.240986 3.530125 3.969880 3.530521 1.098889 2.898995 2.131072 4.850730 3.629422 6.141539 5.131783 2.503176 4.390274 3.833051 4.128533 5.037880 4.218567 4.108976 0.000000 2.237369 2.892727 3.069799 3.838555 2.868690 1.101451 3.552253 2.789856 2.124601 3.896054 3.881613 3.106622 3.017746 3.945470 2.412384 3.971654 4.273678 4.811657 3.366439 0.000000 3.539940 3.965125 3.531928 2.245293 2.126385 4.418943 1.099641 6.700284 5.557340 7.985776 7.178620 4.187504 5.034020 4.110152 3.839811 4.395970 2.504808 2.675108 2.443389 4.400740 0.000000 4.179930 5.001692 5.408133 6.257780 4.926734 2.655180 5.831705 1.109178 2.142762 2.173147 2.172552 4.612585 4.767244 6.007316 4.672261 6.187034 6.637829 7.223505 5.034658 2.420703 6.563317 0.000000 2.783608 3.940444 5.108127 5.799925 3.809433 2.125930 5.105507 2.229021 1.103972 2.860302 2.861585 2.389077 3.832699 4.507564 4.997051 5.953461 6.616476 6.434374 3.749979 3.101627 5.904263 3.111546 0.000000 4.764996 5.155473 5.958683 7.177743 6.044527 3.570241 7.030373 2.206019 2.786826 1.104734 3.520805 4.853279 4.444581 5.992394 5.470478 6.458863 7.766622 7.934744 6.338927 3.773033 7.970715 2.521172 3.198695 0.000000 5.913907 6.603490 7.326375 8.387297 6.968003 4.537120 8.023825 2.203606 3.492189 1.106364 2.786338 5.981273 6.046111 7.477389 6.717564 7.946876 8.895565 9.239241 7.028467 4.654741 8.837104 2.528086 3.879314 1.793257 0.000000 5.122653 5.883819 6.926988 7.945614 6.297583 4.033945 7.492242 2.201521 2.794778 1.107094 2.822482 4.885885 5.338906 6.571540 6.571026 7.575035 8.644949 8.655332 6.314708 4.563315 8.343548 3.100566 2.680479 1.788423 1.788375 0.000000 5.112600 6.400816 7.297360 7.867316 5.712353 4.027936 6.971848 2.202080 2.792505 2.824654 1.107155 4.903090 6.301783 7.088329 6.903254 8.212036 8.486204 8.662013 5.296398 4.548915 7.542626 3.100335 2.680159 3.844777 3.160434 2.644152 0.000000 5.908479 7.057309 7.670801 8.319737 6.464395 4.534823 7.559756 2.204341 3.491911 2.785126 1.106400 5.997160 6.888735 7.924661 7.037107 8.541909 8.750786 9.249470 6.162977 4.644602 8.113800 2.529583 3.879567 3.799459 2.561619 3.155005 1.788163 0.000000 4.752747 6.095868 6.655064 7.038506 4.995632 3.563154 6.085104 2.205915 2.786551 3.520389 1.104706 4.888184 6.194500 6.905047 6.114046 7.644337 7.475441 7.952367 4.545159 3.746807 6.521727 2.518275 3.202799 4.379291 3.798988 3.843657 1.788456 1.793413 0.000000 2.4631823 0.4502084 0.4132577 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 4926 LenP2D= 16794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.07D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -429.013807719666 -429.112662392220 -0.098854672555 -429.313639342267 -0.200976950046 -429.313704707759 -0.000065365492 -429.315188509215 -0.001483801456 -429.315407134947 -0.000218625732 -429.315421404376 -0.000014269429 -429.315501070379 -0.000079666003 -429.315500935455 0.000000134924 -429.315501370937 -0.000000435482 -429.315501455413 -0.000000084475 -429.315501459568 -0.000000004155 -429.315501460352 -0.000000000785 -429.315501460419 -0.000000000067 -429.315501460424 -0.000000000005 -429.315501460 15 4.274796486555e+02 -2.192468150627e+03 7.371486445631e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 4160749568 MDV= 4103082423 LenX= 4103082423 LenY= 4103060666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.57451942e-02 1.39729947e-01 4.43729322e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002338001 0.003329243 -0.004025995 0.003525196 0.002774477 0.000375455 0.000232061 0.001839704 0.000829003 0.001859310 0.000961896 0.002157687 -0.005780551 -0.002397949 -0.004936684 0.004801477 -0.000572485 -0.001978171 0.007625155 -0.000351992 0.005913444 0.000257845 -0.000113031 -0.006415813 -0.008846338 0.000383245 0.007672863 -0.002812366 0.006553886 0.001444554 -0.002566148 -0.006273936 0.002664319 -0.006448786 -0.001321368 -0.005818817 -0.005546844 0.003250000 -0.000954020 0.004356655 -0.000652662 -0.005528545 -0.004487569 -0.000539670 0.005197642 0.003229726 0.006184377 0.001049583 0.005621912 -0.001234912 0.006536335 0.008746421 0.001985401 -0.003356451 -0.005556846 -0.005721496 -0.002375763 0.003132854 0.000380484 0.007885357 0.005309484 -0.007095899 0.002083213 0.005005170 0.000554585 0.005808732 -0.003107533 -0.001334209 -0.009230152 0.003079874 0.005449503 0.000043557 -0.006743984 0.000620328 0.003496871 -0.001791684 -0.000878696 -0.006622143 -0.001830942 -0.000478483 -0.006618022 -0.006818938 -0.000073689 0.003573757 0.003217389 -0.005226651 0.001128205 0.009230152 0.004341303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -429.320802088191 -429.320894177183 -0.000092088992 -429.320993821893 -0.000099644710 -429.320993032157 0.000000789737 -429.320994212262 -0.000001180105 -429.320994288541 -0.000000076279 -429.320994309817 -0.000000021276 -429.320994309931 -0.000000000114 -429.320994310041 -0.000000000110 -429.320994310048 -0.000000000007 -429.320994310 10 4.268347799644e+02 -2.176232650659e+03 7.294138983999e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 4160749568 MDV= 4103082423 LenX= 4103082423 LenY= 4103060666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.900853 -9.900392 -9.891380 -9.890674 -9.889741 -9.889143 -9.888416 -9.887052 -9.885675 -9.878143 -9.877945 -0.753420 -0.726464 -0.686099 -0.659906 -0.635647 -0.606820 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.17431 0.81408 0.72612 0.62661 0.87567 0.85895 0.89877 0.06435 0.02574 0.12075 1.17431 0.81423 0.72302 0.64545 0.89015 0.87936 0.88080 0.13738 0.16363 0.12641 1.17429 0.81428 0.72287 0.62761 0.88378 0.88639 0.88499 0.14965 0.15494 0.13988 1.17428 0.81426 0.72534 0.64025 0.89368 0.86206 0.91308 0.16051 0.05032 0.20054 1.17447 0.81410 0.75146 0.51807 0.88473 0.90017 0.79110 0.05389 0.11457 0.21473 1.17448 0.81400 0.75639 0.48331 0.91037 0.75743 0.90560 0.01702 0.25570 0.14496 1.17447 0.81420 0.75216 0.51515 0.88811 0.90050 0.78793 0.07949 0.06564 0.21532 1.17434 0.81416 0.72773 0.56801 0.86458 0.84948 0.89904 0.06231 0.03574 0.14278 1.17449 0.81405 0.75606 0.48474 0.91617 0.75491 0.90176 0.01185 0.25004 0.13464 1.17429 0.81433 0.72676 0.68762 0.89691 0.88653 0.91090 0.20118 0.17943 0.21257 1.17429 0.81433 0.72676 0.68791 0.90086 0.87800 0.91532 0.20783 0.16225 0.22257 0.51441 0.28383 0.51404 0.27648 0.51393 0.28087 0.51521 0.27143 0.51517 0.27919 0.51269 0.27576 0.50999 0.27968 0.51614 0.26652 0.51606 0.23521 0.51580 0.28448 0.51675 0.27819 0.51563 0.25518 0.51106 0.26407 0.51102 0.27744 0.51038 0.28519 0.51037 0.28528 0.51101 0.27757 0.51097 0.26289 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.185340 -0.434733 -0.438680 -0.434320 -0.217295 -0.219264 -0.192976 -0.138161 -0.198691 -0.690508 -0.690113 0.201757 0.209477 0.205196 0.213360 0.205639 0.211550 0.210328 0.217340 0.248726 0.199724 0.205059 0.229187 0.224869 0.211533 0.204422 0.204355 0.211424 0.226135 0.00000 2.33334037e-02 1.24154191e-01 4.81647726e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0593 0.3156 0.1224 0.3436 -65.9988 -70.0906 -68.2070 0.8716 1.1064 0.4098 2.1000 -1.9918 -0.1082 0.8716 1.1064 0.4098 23.2512 -9.0962 -2.9905 11.8040 -0.9538 6.2457 1.4949 -0.9940 -0.4381 -3.1531 -3079.0168 -524.8188 -237.1830 -11.3294 -2.6971 -21.4844 4.1144 2.9460 3.3329 -620.0818 -553.2288 -136.5701 -6.0993 0.0850 0.7699 0 -429.3209943 4.451E-9 1.824E-5 1.5613138,-1.4808406,-0.0804732,0.6480386,0.8226061,0.3046495 C01 [X(C11H18)] 0.0233334 0.1241542 0.0481648 @ -0.000004865 -0.000011460 0.000008998 0.000026131 -0.000062892 0.000014663 -0.000046921 -0.000018393 0.000005018 0.000005273 -0.000026163 -0.000013840 -0.000012856 0.000002830 -0.000006455 0.000012846 0.000000138 -0.000032422 0.000024269 0.000006556 -0.000008186 -0.000026125 0.000018362 -0.000003829 -0.000002992 -0.000022433 0.000001085 0.000041234 -0.000062319 -0.000005652 0.000027513 0.000048339 -0.000011652 0.000012850 0.000000818 -0.000005299 -0.000016353 0.000017500 -0.000000645 -0.000002493 0.000016252 -0.000008027 0.000000784 0.000013995 -0.000000603 0.000016362 0.000012533 -0.000032829 -0.000009243 0.000011047 0.000017378 0.000002701 -0.000009996 0.000006381 -0.000009368 -0.000008218 0.000016323 0.000006569 0.000032096 0.000013747 -0.000000257 -0.000005015 0.000013634 -0.000002291 0.000014865 0.000010556 0.000001447 0.000007818 -0.000002045 0.000002068 0.000018654 -0.000005870 -0.000010492 0.000018732 0.000003037 -0.000010681 0.000003677 -0.000009461 -0.000014288 -0.000004835 0.000002765 -0.000012137 -0.000006121 0.000018580 0.000001313 -0.000006365 0.000014650 132.1177 AuxInfo=1/0/N:10,11,4,7,3,5,2,9,6,8,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3/rA:29CCCCC3C3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;;s6s8;s8;s8;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000041692 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:10,11,4,7,3,5,2,9,6,8,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3/rA:29CCCCC3C3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;;s6s8;s8;s8;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4439.inp" -scrdir="/scratch/" chk=000041692-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000041692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000023 0.024796 0.010197 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.616112e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 590.6629690137 146 336 146 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:10,11,4,7,3,5,2,9,6,8,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3/rA:29CCCCC3C3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;;s6s8;s8;s8;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.558912 0.000000 2.573069 1.546620 0.000000 3.056260 2.545865 1.547130 0.000000 1.527719 2.537005 2.880887 2.538363 0.000000 1.525146 2.563808 3.270403 4.003264 2.503242 0.000000 2.551855 2.872992 2.538909 1.519042 1.360161 3.522434 0.000000 3.985707 4.959246 5.662408 6.497524 4.854332 2.559187 5.945891 0.000000 2.558929 3.661797 4.572526 5.335765 3.553974 1.358372 4.736487 1.519104 0.000000 4.904844 5.600284 6.439587 7.499532 6.038778 3.611559 7.131650 1.552273 2.527401 0.000000 4.897214 6.125500 6.825320 7.422064 5.450981 3.607187 6.605466 1.552647 2.526579 2.551600 0.000000 1.110318 2.179853 3.496835 3.920695 2.148934 2.134266 3.304223 4.150950 2.632015 4.913847 4.932821 0.000000 2.192587 1.106232 2.196523 3.511464 3.481372 2.693763 3.935287 4.701563 3.549702 5.054020 6.032013 2.607687 0.000000 2.182631 1.108960 2.173181 2.760425 2.901136 3.480261 3.111824 5.850941 4.456684 6.430090 6.942173 2.386443 1.783445 0.000000 2.806638 2.182602 1.107801 2.179914 3.137858 2.961250 2.915828 5.108529 4.255110 5.935001 6.290566 3.859731 2.552081 3.090469 0.000000 3.532144 2.191851 1.106626 2.190303 3.940710 4.204254 3.483636 6.473515 5.440979 7.079814 7.737203 4.339924 2.504677 2.537306 1.777485 0.000000 3.972298 3.500270 2.193600 1.108491 3.333513 4.674132 2.161057 7.033971 6.026637 8.091072 7.929749 4.919793 4.356730 3.818279 2.439223 2.606419 0.000000 3.652556 2.934474 2.190827 1.111483 3.168832 4.828896 2.158173 7.374612 6.111968 8.298923 8.308376 4.307670 3.892939 2.716956 3.085349 2.443338 1.769643 0.000000 2.240986 3.530124 3.969880 3.530520 1.098889 2.898996 2.131072 4.850731 3.629422 6.141540 5.131783 2.503177 4.390274 3.833051 4.128534 5.037880 4.218567 4.108977 0.000000 2.237370 2.892727 3.069799 3.838555 2.868690 1.101451 3.552254 2.789856 2.124601 3.896055 3.881612 3.106622 3.017746 3.945470 2.412384 3.971654 4.273678 4.811657 3.366440 0.000000 3.539939 3.965124 3.531927 2.245293 2.126385 4.418943 1.099640 6.700284 5.557341 7.985776 7.178620 4.187504 5.034019 4.110152 3.839810 4.395970 2.504808 2.675108 2.443389 4.400739 0.000000 4.179931 5.001692 5.408133 6.257780 4.926734 2.655180 5.831706 1.109178 2.142762 2.173147 2.172552 4.612586 4.767244 6.007316 4.672261 6.187034 6.637829 7.223505 5.034658 2.420703 6.563317 0.000000 2.783609 3.940444 5.108127 5.799924 3.809433 2.125930 5.105507 2.229021 1.103972 2.860303 2.861585 2.389077 3.832699 4.507563 4.997051 5.953461 6.616476 6.434374 3.749978 3.101627 5.904262 3.111546 0.000000 4.764997 5.155472 5.958683 7.177743 6.044528 3.570241 7.030374 2.206019 2.786826 1.104735 3.520805 4.853279 4.444580 5.992394 5.470479 6.458863 7.766623 7.934744 6.338928 3.773034 7.970715 2.521173 3.198695 0.000000 5.913907 6.603489 7.326375 8.387297 6.968003 4.537120 8.023826 2.203605 3.492188 1.106364 2.786338 5.981273 6.046110 7.477388 6.717564 7.946875 8.895564 9.239241 7.028467 4.654741 8.837104 2.528086 3.879314 1.793257 0.000000 5.122653 5.883819 6.926988 7.945614 6.297583 4.033945 7.492242 2.201521 2.794778 1.107094 2.822482 4.885885 5.338906 6.571540 6.571026 7.575034 8.644950 8.655333 6.314708 4.563316 8.343549 3.100566 2.680479 1.788424 1.788375 0.000000 5.112601 6.400816 7.297361 7.867316 5.712353 4.027937 6.971849 2.202081 2.792505 2.824655 1.107156 4.903091 6.301783 7.088329 6.903255 8.212036 8.486204 8.662014 5.296398 4.548916 7.542627 3.100336 2.680160 3.844778 3.160434 2.644151 0.000000 5.908479 7.057309 7.670801 8.319737 6.464395 4.534823 7.559756 2.204341 3.491911 2.785126 1.106400 5.997160 6.888735 7.924660 7.037108 8.541909 8.750787 9.249470 6.162976 4.644602 8.113800 2.529583 3.879567 3.799460 2.561620 3.155004 1.788163 0.000000 4.752748 6.095867 6.655063 7.038506 4.995632 3.563154 6.085104 2.205915 2.786551 3.520389 1.104706 4.888184 6.194499 6.905046 6.114046 7.644337 7.475441 7.952367 4.545158 3.746807 6.521727 2.518274 3.202798 4.379292 3.798988 3.843657 1.788457 1.793413 0.000000 C11H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:10,11,4,7,3,5,2,9,6,8,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3/rA:29CCCCC3C3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;;s6s8;s8;s8;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4631823 0.4502084 0.4132577 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 4926 LenP2D= 16794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.07D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -429.042773912837 -429.133007616998 -0.090233704161 -429.319197211878 -0.186189594880 -429.319331298216 -0.000134086338 -429.320699643863 -0.001368345646 -429.320874340246 -0.000174696383 -429.320890999818 -0.000016659573 -429.320988028240 -0.000097028422 -429.320987773061 0.000000255180 -429.320988313068 -0.000000540008 -429.320988378579 -0.000000065511 -429.320988385482 -0.000000006902 -429.320988386403 -0.000000000921 -429.320988386466 -0.000000000064 -429.320988386473 -0.000000000006 -429.320988386 15 4.268348109917e+02 -2.176232728702e+03 7.294139603098e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255582. IVT= 84848 IEndB= 84848 NGot= 4160749568 MDV= 4103082175 LenX= 4103082175 LenY= 4103060418 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749128 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179145. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.85D-15 1.11D-09 XBig12= 2.22D+02 1.07D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.85D-15 1.11D-09 XBig12= 4.51D+01 1.66D+00. 87 vectors produced by pass 2 Test12= 4.85D-15 1.11D-09 XBig12= 1.09D-01 2.97D-02. 87 vectors produced by pass 3 Test12= 4.85D-15 1.11D-09 XBig12= 1.26D-05 5.16D-04. 35 vectors produced by pass 4 Test12= 4.85D-15 1.11D-09 XBig12= 7.92D-10 2.21D-06. 3 vectors produced by pass 5 Test12= 4.85D-15 1.11D-09 XBig12= 1.73D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 386 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.455 0.269 101.941 -10.519 0.462 93.208 253.563 -1.029 154.119 -31.869 2.014 164.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT751.900S Tue May 9 02:21:56 2017 -9.90085 -9.90039 -9.89138 -9.89067 -9.88974 -9.88914 -9.88842 -9.88705 -9.88568 -9.87814 -9.87794 -0.75342 -0.72646 -0.68610 -0.65991 -0.63565 -0.60682 -0.55808 -0.53304 -0.51342 -0.48767 -0.44322 -0.43445 -0.40928 -0.38865 -0.38150 -0.36686 -0.35963 -0.35330 -0.33752 -0.33607 -0.33353 -0.33049 -0.31362 -0.29291 -0.29204 -0.27969 -0.27188 -0.26545 -0.26005 -0.21088 -0.19843 -0.02226 0.01126 0.08979 0.09930 0.10755 0.11522 0.11678 0.12265 0.12377 0.13945 0.14367 0.14668 0.15164 0.16316 0.17024 0.17283 0.18082 0.18826 0.19052 0.19396 0.19516 0.19729 0.20768 0.21669 0.21797 0.22677 0.23886 0.25524 0.26271 0.26919 0.27136 0.29077 0.29679 0.30648 0.31161 0.31860 0.32769 0.34099 0.34524 0.34885 0.37226 0.37495 0.38415 0.39841 0.40783 0.42073 0.43295 0.43620 0.44761 0.45674 0.46658 0.46986 0.48545 0.49715 0.52195 0.52379 0.55259 0.56905 0.58586 0.62161 0.65687 0.66403 0.67783 0.69932 0.74497 0.82019 0.87270 0.90354 0.93176 0.94999 0.95615 0.97693 0.99110 1.00888 1.03503 1.05764 1.07857 1.08582 1.09189 1.10616 1.13560 1.14133 1.14888 1.16262 1.18618 1.19858 1.24812 1.30144 1.33891 1.37270 1.39274 1.42439 1.45689 22.38952 22.46250 22.55810 22.57052 22.62953 22.63148 22.66083 22.67158 22.68065 22.73024 22.76310 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.185427 -0.434703 -0.438718 -0.434281 -0.217296 -0.219191 -0.192975 -0.138145 -0.198676 -0.690522 -0.690103 0.201767 0.209480 0.205193 0.213368 0.205644 0.211542 0.210318 0.217341 0.248703 0.199724 0.205057 0.229171 0.224869 0.211536 0.204423 0.204350 0.211420 0.226132 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C 0.016341 -0.020031 -0.019707 -0.012421 0.000044 0.029512 0.006750 0.066912 0.030495 -0.049694 -0.048202 0.00000 2.50522531e-02 -1.22921998e-01 -5.04653578e-02 1.63455489e+02 2.69341313e-01 1.01940541e+02 -1.05194571e+01 4.62336837e-01 9.32084315e+01 -8.3517 -0.0002 -0.0002 0.0004 4.3862 13.7619 27.9719 66.2366 76.2311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8847 66.2117 76.2002 103.1246 160.0540 201.3096 218.4634 240.9026 247.5519 307.3063 338.7470 392.6039 422.7500 448.5878 479.5777 513.9165 560.0719 705.2470 726.4337 806.8575 832.1380 843.0856 851.1609 890.2050 913.7714 922.4341 941.7989 951.3431 973.2960 977.7261 981.2635 999.3123 1068.7800 1087.3980 1099.3370 1107.9874 1128.5171 1137.6526 1173.2568 1182.8776 1224.9449 1234.1451 1253.4236 1278.0510 1293.3599 1294.8490 1300.7071 1328.4458 1334.9514 1342.3701 1349.2050 1371.5322 1379.5096 1389.6613 1453.7847 1463.4296 1464.6604 1466.9435 1476.0541 1477.1763 1485.7430 1662.0421 1674.0079 2950.9547 2961.2301 2968.2308 2971.1607 2978.2608 2981.4160 2982.9377 3007.8409 3039.4510 3046.7931 3049.4324 3059.7574 3067.8525 3075.8044 3076.1274 3080.7197 3087.3190 3120.3562 2.8870 3.0741 2.9956 2.7842 2.3418 1.0341 2.2299 1.6758 1.4403 2.1474 1.9157 2.7285 2.2489 2.6176 3.1156 3.2265 2.9897 1.8337 1.4873 3.3162 1.9341 2.6358 1.5883 2.2140 1.1820 2.2953 1.7578 1.4386 1.1366 1.2751 2.5943 1.8607 1.6770 2.0024 1.9654 2.4816 1.4252 1.0606 1.7320 1.7224 1.3654 1.2634 1.2121 1.3104 1.4161 1.4009 1.3928 1.3236 1.4992 1.5423 1.4475 1.1990 1.5361 1.2098 1.0882 1.0847 1.0450 1.0516 1.0896 1.0475 1.0548 6.8211 6.7137 1.0641 1.0775 1.0349 1.0353 1.0840 1.0667 1.0662 1.0916 1.0985 1.1033 1.0909 1.0998 1.0986 1.0891 1.1004 1.0992 1.0838 1.0990 0.0013 0.0079 0.0102 0.0174 0.0353 0.0247 0.0627 0.0573 0.0520 0.1195 0.1295 0.2478 0.2368 0.3103 0.4222 0.5021 0.5525 0.5374 0.4624 1.2720 0.7891 1.1038 0.6780 1.0337 0.5815 1.1507 0.9186 0.7671 0.6344 0.7182 1.4718 1.0948 1.1287 1.3950 1.3994 1.7950 1.0694 0.8088 1.4047 1.4199 1.2071 1.1338 1.1220 1.2611 1.3957 1.3839 1.3884 1.3762 1.5741 1.6375 1.5525 1.3289 1.7224 1.3765 1.3551 1.3687 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